CID 134862829

C9H14IN2O2 — CID 134862829

IUPAC—
SMILESCC1(C)C(I)=C(C(N)=O)C(C)(C)N1[O]
InChIInChI=1S/C9H14IN2O2/c1-8(2)5(7(11)13)6(10)9(3,4)12(8)14/h1-4H3,(H2,11,13)
InChIKeyYTDPGHGZVDSBKU-UHFFFAOYSA-N
MW309.13 g/mol
LogP1.38
Rot. Bonds1

About CID 134862829

CID 134862829 (PubChem CID 134862829) has the molecular formula C9H14IN2O2 and a molecular weight of 309.13 g/mol.

Molecular Properties

Compound NameCID 134862829
PubChem CID134862829
Molecular FormulaC9H14IN2O2
Molecular Weight309.13 g/mol
Exact Mass309.01
IUPAC Name—
SMILESCC1(C)C(I)=C(C(N)=O)C(C)(C)N1[O]
InChIInChI=1S/C9H14IN2O2/c1-8(2)5(7(11)13)6(10)9(3,4)12(8)14/h1-4H3,(H2,11,13)
InChIKeyYTDPGHGZVDSBKU-UHFFFAOYSA-N
XLogP1.38
TPSA66.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134862829?
The IUPAC name of CID 134862829 (CID 134862829) is not available.
What is the SMILES notation for CID 134862829?
The canonical SMILES for CID 134862829 is CC1(C)C(I)=C(C(N)=O)C(C)(C)N1[O].
What is the InChIKey of CID 134862829?
The InChIKey is YTDPGHGZVDSBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN2O2/c1-8(2)5(7(11)13)6(10)9(3,4)12(8)14/h1-4H3,(H2,11,13).
What are the key properties of CID 134862829?
CID 134862829 has a molecular weight of 309.13 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134862829 is sourced from PubChem (CID 134862829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).